SCS-C001175

guhypoxylonol B

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenes and derivatives

Chemical Structure

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Source Information

Aspergillus sp. GXNU-Y45 (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

Beibu Gulf

DOI: 10.3390/md20010005 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.2 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O3

Molecular Weight:

208.2500 Da

SMILES:

COc1cccc2c1[C@@H](OC)CC[C@@H]2O

InChIKey:

                        HZNJDPAXSSMGPK-ONGXEEELSA-N
                        
                    

InChI:

InChI=1S/C12H16O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-5,9,11,13H,6-7H2,1-2H3/t9-,11-/m0/s1

Calculated Properties

ALogP:

2.210 lipophilicity

TPSA:

38.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001175

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenes and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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